3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline

C16H20N2O2S — CID 103110760

IUPAC3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1cccc(N)c1C
InChIInChI=1S/C16H20N2O2S/c1-3-21(19,20)16-10-5-4-9-15(16)18-11-13-7-6-8-14(17)12(13)2/h4-10,18H,3,11,17H2,1-2H3
InChIKeyGJESJHFZRIULLI-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.98
Rot. Bonds5

About 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline

3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline (PubChem CID 103110760) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline
PubChem CID103110760
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline
SMILESCCS(=O)(=O)c1ccccc1NCc1cccc(N)c1C
InChIInChI=1S/C16H20N2O2S/c1-3-21(19,20)16-10-5-4-9-15(16)18-11-13-7-6-8-14(17)12(13)2/h4-10,18H,3,11,17H2,1-2H3
InChIKeyGJESJHFZRIULLI-UHFFFAOYSA-N
XLogP2.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-ethylsulfonylanilino)methyl]-6-fluorophenol
CID 115951450
N-[(3-amino-2-methylphenyl)methyl]-2-methylbenzenesulfonamide
CID 103110630
N-[(2,6-dichlorophenyl)methyl]-2-ethylsulfonylaniline
CID 43738191
2-methyl-3-[(2-methylphenyl)sulfonylmethyl]aniline
CID 60892582
N-[(3-amino-2-methylphenyl)methyl]propane-1-sulfonamide
CID 103110469
2-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 60903784
2-ethylsulfonyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 62307879
N-[(5-ethylfuran-2-yl)methyl]-2-ethylsulfonylaniline
CID 62346709
3-ethyl-2-methylaniline
CID 19879636
2-amino-3-[(2-ethylphenyl)methylamino]benzenesulfonamide
CID 115992788
N-[(2,3-dimethylphenyl)methyl]-2-ethylaniline
CID 55197489
1-amino-3-[(dimethylsulfamoylamino)methyl]-2-methylbenzene
CID 103110527

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline?
The IUPAC name of 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline (CID 103110760) is 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline.
What is the SMILES notation for 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline?
The canonical SMILES for 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline is CCS(=O)(=O)c1ccccc1NCc1cccc(N)c1C.
What is the InChIKey of 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline?
The InChIKey is GJESJHFZRIULLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-3-21(19,20)16-10-5-4-9-15(16)18-11-13-7-6-8-14(17)12(13)2/h4-10,18H,3,11,17H2,1-2H3.
What are the key properties of 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline?
3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline has a molecular weight of 304.42 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfonylanilino)methyl]-2-methylaniline is sourced from PubChem (CID 103110760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).